Vibrational Frequencies calculated at MP2=FULL/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
2799 |
2616 |
149.70 |
300.53 |
0.51 |
0.68 |
| 2 |
A' |
2024 |
1891 |
110.20 |
272.65 |
0.75 |
0.86 |
| 3 |
A' |
1138 |
1064 |
55.75 |
4.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2980.5 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2785.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.